iodata.formats.fcidump module

Molpro 2012 FCIDUMP file format.

Notes

  1. This function works only for restricted wave-functions.

  2. One- and two-electron integrals are stored in chemists’ notation in an FCIDUMP file, while IOData internally uses physicists’ notation.

  3. Keep in mind that the FCIDUMP format changed in MOLPRO 2012, so files generated with older versions are not supported.

dump_one(f, data)[source]

Dump a single frame into a Molpro 2012 FCIDUMP file.

Parameters:

  • f (TextIO) – A writeable file object.

  • data (IOData) – An IOData instance which must have the following attributes initialized: one_ints, two_ints. If the following attributes are present, they are also dumped into the file: core_energy, nelec, spinpol.

Notes

The dictionary one_ints must contain a field core_mo. Similarly, two_ints must contain two_mo. IOData stores four-index objects in physicists’ notation internally and dumps them to an FCIDUMP file in chemists’ notation.

load_one(lit)[source]

Load a single frame from a Molpro 2012 FCIDUMP file.

Parameters:

lit (LineIterator) – The line iterator to read the data from.

Return type:

dict

Returns:

result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: core_energy, one_ints, nelec, spinpol, two_ints.

Notes

IOData stores four-index objects in physicists’ notation internally and assumes they are stored in an FCIDUMP file in chemists’ notation.